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Our main goal is to perform biomolecular simulations of some of the processes that, in a cooperative manner, take part in inflammations, with the purpose of achieving a very detailed overview of their mechanisms, and in this way to advance in the rational design of methods and drugs that make it possible to exert control on inflammations with as few undesirable secondary effects to human health as possible.
We have split the project into several sections, all of them sharing the trait of applying Theoretical Chemistry to the study of diverse aspects of the inflammatory processes:
1) Lipoxygenases and Inflammation: FLAP, 5-LOX and 12-LOX. Mechanisms of reaction and inhibition, and design of mutant enzymes to synthesize maresines.
2) Allosteric effects of 15-LOX. Design of allosteric inhibitors.
3) Cyclooxygenases and Inflammation: COX-1 and COX-2. Mechanisms of reaction and inhibition, and design of new inhibitors, especially molecular photoswitches with inhibiting properties of COX-2 specific to each isomer.
4) Study of the interaction between domains as the basis for the activation of protein PDK1. Mechanism of formation of the reactive conformational state.
5) Design of biocatalysts for the synthesis of glucosides of interest in inflammatory processes. Computational design of enzymes for the glycosilation of specific flavonoids.
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论文共 168 篇作者统计合作学者相似作者
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International Journal of Molecular Sciences (2023)
Moleculesno. 14 (2023)
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#Papers: 168
#Citation: 4272
H-Index: 35
G-Index: 57
Sociability: 5
Diversity: 3
Activity: 28
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